SCHEMBL7316372

SCHEMBL7316372

CCN(CCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)C(=O)OC)cc1)c1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 3/20 0.52
ITGB1 P05556 5/20 0.51
ITGA5 P08648 3/20 0.51
KMT2A Q03164 2/20 0.46
FKBP1A P62942 3/20 0.46
LMNA P02545 1/20 0.46
RAB9A P51151 1/20 0.45
ALDH1A1 P00352 1/20 0.44
ITGB7 P26010 1/20 0.44
TSHR P16473 1/20 0.43
MAPK1 P28482 1/20 0.43
PPARG P37231 1/20 0.43
ITGA2 P17301 1/20 0.43
KCNQ1 P51787 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
GAA P10253 1/20 0.42
HPGD P15428 1/20 0.42
ITGAV P06756 1/20 0.42

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6709426 0.88 ITGA4 (0.52) ITGA4ITGB1ITGA5KMT2AFKBP1A
SCHEMBL7316262 0.88 ITGA4 (0.54) ITGA4ITGB1ITGA5KMT2AFKBP1A
SCHEMBL7319464 0.86 ITGA4 (0.53) ITGA4ITGB1ITGA5KMT2AFKBP1A
SCHEMBL7320958 0.86 ITGA4 (0.51) ITGA4ITGB1ITGA5KMT2AFKBP1A
SCHEMBL6710835 0.85 ITGA4 (0.55) ITGA4ITGB1ITGA5FKBP1ARAB9A
SCHEMBL7322201 0.84 ITGA4 (0.60) ITGA4ITGB1ITGA5KMT2AFKBP1A
SCHEMBL7325073 0.84 ITGA4 (0.56) ITGA4ITGB1ITGA5KMT2AFKBP1A
SCHEMBL7325830 0.84 ITGA4 (0.57) ITGA4ITGB1ITGA5KMT2AFKBP1A
SCHEMBL7317569 0.83 ITGA4 (0.58) ITGA4ITGB1ITGA5KMT2AFKBP1A
SCHEMBL7325150 0.83 ITGA4 (0.60) ITGA4ITGB1ITGA5KMT2AFKBP1A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1001972-A1 SUBSTITUTED PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-24 EP claimed
WO-1999006431-A1 SUBSTITUTED PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 1999-02-11 WO claimed
US-6492421-B1 BINDING VERY LATE ANTIGEN-4; INFLAMMATORY DISEASES SUCH AS ASTHMA, ALZHEIMER'S DISEASE, ATHEROSCLEROSIS, AIDS, DEMENTIA, DIABETES, INFLAMMATORY BOWEL DISEASE, RHEUMATOID ARTHRITIS, TISSUE TRANSPLANTATION, TUMOR METASTASIS, MYOCARDIAL ISCHEMIA ATHENA NEUROSCIENCES, INC. 2002-12-10 US disclosed